Tephroapollin-F

Details

• Internal ID: e1245821-790d-423a-b350-c2d716ba016e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: [2-hydroxy-2-methyl-1-(4-oxo-2-phenyl-8,9-dihydrofuro[2,3-h]chromen-9-yl)propyl] acetate
• SMILES (Canonical): CC(=O)OC(C1COC2=C1C3=C(C=C2)C(=O)C=C(O3)C4=CC=CC=C4)C(C)(C)O
• SMILES (Isomeric): CC(=O)OC(C1COC2=C1C3=C(C=C2)C(=O)C=C(O3)C4=CC=CC=C4)C(C)(C)O
• InChI: InChI=1S/C23H22O6/c1-13(24)28-22(23(2,3)26)16-12-27-18-10-9-15-17(25)11-19(29-21(15)20(16)18)14-7-5-4-6-8-14/h4-11,16,22,26H,12H2,1-3H3
• InChI Key: GSYOWSCKAJPSBU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₆
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.14163842 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL2286766

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9473	94.73%
Caco-2	-	0.6948	69.48%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8263	82.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.8749	87.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9304	93.04%
P-glycoprotein inhibitior	+	0.8246	82.46%
P-glycoprotein substrate	+	0.5213	52.13%
CYP3A4 substrate	+	0.6055	60.55%
CYP2C9 substrate	-	0.6190	61.90%
CYP2D6 substrate	-	0.8610	86.10%
CYP3A4 inhibition	-	0.5639	56.39%
CYP2C9 inhibition	+	0.8558	85.58%
CYP2C19 inhibition	+	0.6350	63.50%
CYP2D6 inhibition	-	0.8872	88.72%
CYP1A2 inhibition	-	0.6851	68.51%
CYP2C8 inhibition	+	0.4708	47.08%
CYP inhibitory promiscuity	+	0.5635	56.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4556	45.56%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9330	93.30%
Skin irritation	-	0.8321	83.21%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4051	40.51%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5958	59.58%
skin sensitisation	-	0.8521	85.21%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8656	86.56%
Acute Oral Toxicity (c)	III	0.3770	37.70%
Estrogen receptor binding	+	0.8630	86.30%
Androgen receptor binding	+	0.9041	90.41%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	+	0.7469	74.69%
Aromatase binding	-	0.4879	48.79%
PPAR gamma	+	0.6797	67.97%
Honey bee toxicity	-	0.7672	76.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9753	97.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.14%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.58%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.83%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.89%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.05%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL5028	O14672	ADAM10	84.80%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.11%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.70%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.38%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74323709
• LOTUS: LTS0130800
• wikiData: Q105018278